1,1,1,4,4,4-hexafluorobutane-2,3-dione;(E)-1-[4-[2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-piperidin-4-ylethanol;(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl chloride

C62H65ClF12N6O6 — CID 160872575

IUPAC1,1,1,4,4,4-hexafluorobutane-2,3-dione;(E)-1-[4-[2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-piperidin-4-ylethanol;(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl chloride
SMILESO=C(/C=C/c1cc(F)c(F)c(F)c1)N1CCC(C(CO)N2CCC(c3c[nH]c4ccccc34)CC2)CC1.O=C(C(=O)C(F)(F)F)C(F)(F)F.O=C(Cl)/C=C/c1cc(F)c(F)c(F)c1.OCC(C1CCNCC1)N1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C29H32F3N3O2.C20H29N3O.C9H4ClF3O.C4F6O2/c30-24-15-19(16-25(31)29(24)32)5-6-28(37)35-13-9-21(10-14-35)27(18-36)34-11-7-20(8-12-34)23-17-33-26-4-2-1-3-22(23)26;24-14-20(16-5-9-21-10-6-16)23-11-7-15(8-12-23)18-13-22-19-4-2-1-3-17(18)19;10-8(14)2-1-5-3-6(11)9(13)7(12)4-5;5-3(6,7)1(11)2(12)4(8,9)10/h1-6,15-17,20-21,27,33,36H,7-14,18H2;1-4,13,15-16,20-22,24H,5-12,14H2;1-4H;/b6-5+;;2-1+;
InChIKeySLYINAGEHWKOCX-ZKKVLTDGSA-N
MW1253.67 g/mol
LogP11.92
Rot. Bonds13

About 1,1,1,4,4,4-hexafluorobutane-2,3-dione;(E)-1-[4-[2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-piperidin-4-ylethanol;(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl chloride

1,1,1,4,4,4-hexafluorobutane-2,3-dione;(E)-1-[4-[2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-piperidin-4-ylethanol;(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl chloride (PubChem CID 160872575) has the molecular formula C62H65ClF12N6O6 and a molecular weight of 1253.67 g/mol. Its IUPAC name is 1,1,1,4,4,4-hexafluorobutane-2,3-dione;(E)-1-[4-[2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-piperidin-4-ylethanol;(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl chloride.

Molecular Properties

Compound Name1,1,1,4,4,4-hexafluorobutane-2,3-dione;(E)-1-[4-[2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-piperidin-4-ylethanol;(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl chloride
PubChem CID160872575
Molecular FormulaC62H65ClF12N6O6
Molecular Weight1253.67 g/mol
Exact Mass1252.45
IUPAC Name1,1,1,4,4,4-hexafluorobutane-2,3-dione;(E)-1-[4-[2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-piperidin-4-ylethanol;(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl chloride
SMILESO=C(/C=C/c1cc(F)c(F)c(F)c1)N1CCC(C(CO)N2CCC(c3c[nH]c4ccccc34)CC2)CC1.O=C(C(=O)C(F)(F)F)C(F)(F)F.O=C(Cl)/C=C/c1cc(F)c(F)c(F)c1.OCC(C1CCNCC1)N1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C29H32F3N3O2.C20H29N3O.C9H4ClF3O.C4F6O2/c30-24-15-19(16-25(31)29(24)32)5-6-28(37)35-13-9-21(10-14-35)27(18-36)34-11-7-20(8-12-34)23-17-33-26-4-2-1-3-22(23)26;24-14-20(16-5-9-21-10-6-16)23-11-7-15(8-12-23)18-13-22-19-4-2-1-3-17(18)19;10-8(14)2-1-5-3-6(11)9(13)7(12)4-5;5-3(6,7)1(11)2(12)4(8,9)10/h1-6,15-17,20-21,27,33,36H,7-14,18H2;1-4,13,15-16,20-22,24H,5-12,14H2;1-4H;/b6-5+;;2-1+;
InChIKeySLYINAGEHWKOCX-ZKKVLTDGSA-N
XLogP11.92
TPSA162.07 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001253.67
LogP ≤ 511.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1,1,1,4,4,4-hexafluorobutane-2,3-dione;(E)-1-[4-[2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-piperidin-4-ylethanol;(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,4,4,4-hexafluorobutane-2,3-dione;(E)-1-[4-[2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-piperidin-4-ylethanol;(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl chloride?
The IUPAC name of 1,1,1,4,4,4-hexafluorobutane-2,3-dione;(E)-1-[4-[2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-piperidin-4-ylethanol;(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl chloride (CID 160872575) is 1,1,1,4,4,4-hexafluorobutane-2,3-dione;(E)-1-[4-[2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-piperidin-4-ylethanol;(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl chloride.
What is the SMILES notation for 1,1,1,4,4,4-hexafluorobutane-2,3-dione;(E)-1-[4-[2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-piperidin-4-ylethanol;(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl chloride?
The canonical SMILES for 1,1,1,4,4,4-hexafluorobutane-2,3-dione;(E)-1-[4-[2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-piperidin-4-ylethanol;(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl chloride is O=C(/C=C/c1cc(F)c(F)c(F)c1)N1CCC(C(CO)N2CCC(c3c[nH]c4ccccc34)CC2)CC1.O=C(C(=O)C(F)(F)F)C(F)(F)F.O=C(Cl)/C=C/c1cc(F)c(F)c(F)c1.OCC(C1CCNCC1)N1CCC(c2c[nH]c3ccccc23)CC1.
What is the InChIKey of 1,1,1,4,4,4-hexafluorobutane-2,3-dione;(E)-1-[4-[2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-piperidin-4-ylethanol;(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl chloride?
The InChIKey is SLYINAGEHWKOCX-ZKKVLTDGSA-N. The full InChI is InChI=1S/C29H32F3N3O2.C20H29N3O.C9H4ClF3O.C4F6O2/c30-24-15-19(16-25(31)29(24)32)5-6-28(37)35-13-9-21(10-14-35)27(18-36)34-11-7-20(8-12-34)23-17-33-26-4-2-1-3-22(23)26;24-14-20(16-5-9-21-10-6-16)23-11-7-15(8-12-23)18-13-22-19-4-2-1-3-17(18)19;10-8(14)2-1-5-3-6(11)9(13)7(12)4-5;5-3(6,7)1(11)2(12)4(8,9)10/h1-6,15-17,20-21,27,33,36H,7-14,18H2;1-4,13,15-16,20-22,24H,5-12,14H2;1-4H;/b6-5+;;2-1+;.
What are the key properties of 1,1,1,4,4,4-hexafluorobutane-2,3-dione;(E)-1-[4-[2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-piperidin-4-ylethanol;(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl chloride?
1,1,1,4,4,4-hexafluorobutane-2,3-dione;(E)-1-[4-[2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-piperidin-4-ylethanol;(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl chloride has a molecular weight of 1253.67 g/mol, XLogP of 11.92, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,4,4,4-hexafluorobutane-2,3-dione;(E)-1-[4-[2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-piperidin-4-ylethanol;(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl chloride is sourced from PubChem (CID 160872575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).